Navigation

HEAS Data Platform · Materials Science Database

Sr2NdHS5

Alexandria ALEX

Alex-ID: agm007133333 · Space group: Cc (#9)

Basic Information

Formula
Sr2NdHS5
Alex-ID
agm007133333
Elements
4
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
468.35
ų
Cell a
9.2871
Å
Cell b
9.2871
Å
Cell c
12.3491
Å
α angle
89.89
°
β angle
89.89
°
γ angle
153.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2NdHS5
Sr
4.00 · 22.2%
Nd
2.00 · 11.1%
H
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-1.8749
eV/atom
Corrected total energy
-97.8053
eV
Raw total energy
-91.1707
eV

Electronic Structure

Indirect band gap
1.8681
eV
Direct band gap
1.9249
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_241_spg36

Decomposition

SrS H2S H2S5 NdS2

Computed at

2024-06-24 11:59:57.272088

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007133333).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007133333
data_agm007133333
_cell_length_a     9.28711
_cell_length_b     9.28711
_cell_length_c     12.34911
_cell_angle_alpha  89.88545
_cell_angle_beta   89.88545
_cell_angle_gamma  153.91333
_cell_volume       468.34547
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.22700 0.91168 0.92565 1.00000
  Sr2 Sr 0.89837 0.24138 0.75397 1.00000
  Sr3 Sr 0.91168 0.22700 0.42565 1.00000
  Sr4 Sr 0.24138 0.89837 0.25397 1.00000
  Nd1 Nd 0.22520 0.91229 0.58519 1.00000
  Nd2 Nd 0.91229 0.22520 0.08519 1.00000
  H1 H 0.47069 0.48549 0.62054 1.00000
  H2 H 0.48549 0.47069 0.12054 1.00000
  S1 S 0.75602 0.38257 0.08879 1.00000
  S2 S 0.39097 0.74039 0.92607 1.00000
  S3 S 0.16570 0.17238 0.66195 1.00000
  S4 S 0.74099 0.41315 0.74751 1.00000
  S5 S 0.93657 0.92577 0.51524 1.00000
  S6 S 0.38257 0.75602 0.58879 1.00000
  S7 S 0.74039 0.39097 0.42607 1.00000
  S8 S 0.17238 0.16570 0.16195 1.00000
  S9 S 0.41315 0.74099 0.24751 1.00000
  S10 S 0.92577 0.93657 0.01524 1.00000
Get direct link